Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

	ID:	117
	Name:	Phenyl Benzoate
	Description:
	Labels:	Validation
	CAS:	93-99-2
	InChi Code:	InChI=1/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.2	experimental value
2.66	Eq1: Best externally predictive model (Validation set)
2.68	Eq2: Full model, including all data (Training set)
3.03	Tab2-9: Correlation with logKow (Validation set)
2.91	Tab2-10: Correlation with logSw (Validation set)
3.27	Tab2-11: logKow and aromaticity (Validation set)
3.09	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0048210	US EPA CompTox Dashboard